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Suppress the negative issue check #7

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May 10, 2024
Merged

Suppress the negative issue check #7

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6 changes: 6 additions & 0 deletions Dockerfile
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Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,12 @@ RUN wget -c -O atompaw.tar.gz http://users.wfu.edu/natalie/papers/pwpaw/atompaw-
mkdir -p atompaw && \
tar xf atompaw.tar.gz -C atompaw --strip-components=1 && \
cd atompaw && \
# Comment out line 4006 of pseudo.F90 and line 79, 80 of pwscfinterface.F90
# to still output pseudo if the negative charge issue appears in generation
sed -i '4006s/^/!/' src/pseudo.F90 && \
sed -i '79s/^/!/' src/pwscfinterface.F90 && \
sed -i '80s/^/!/' src/pwscfinterface.F90 && \
# Compile
mkdir build && \
cd build && \
../configure FC=/usr/bin/gfortran \
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